2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[(E)-2-phenylethenyl]-1,3-benzothiazole

C22H12F5NOS — CID 146335262

IUPAC2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[(E)-2-phenylethenyl]-1,3-benzothiazole
SMILESFc1cc(OC(F)(F)c2nc3ccc(/C=C/c4ccccc4)cc3s2)cc(F)c1F
InChIInChI=1S/C22H12F5NOS/c23-16-11-15(12-17(24)20(16)25)29-22(26,27)21-28-18-9-8-14(10-19(18)30-21)7-6-13-4-2-1-3-5-13/h1-12H/b7-6+
InChIKeyINFJPFVDKHHZFG-VOTSOKGWSA-N
MW433.40 g/mol
LogP7.01
Rot. Bonds5

About 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[(E)-2-phenylethenyl]-1,3-benzothiazole

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[(E)-2-phenylethenyl]-1,3-benzothiazole (PubChem CID 146335262) has the molecular formula C22H12F5NOS and a molecular weight of 433.40 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[(E)-2-phenylethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[(E)-2-phenylethenyl]-1,3-benzothiazole
PubChem CID146335262
Molecular FormulaC22H12F5NOS
Molecular Weight433.40 g/mol
Exact Mass433.06
IUPAC Name2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[(E)-2-phenylethenyl]-1,3-benzothiazole
SMILESFc1cc(OC(F)(F)c2nc3ccc(/C=C/c4ccccc4)cc3s2)cc(F)c1F
InChIInChI=1S/C22H12F5NOS/c23-16-11-15(12-17(24)20(16)25)29-22(26,27)21-28-18-9-8-14(10-19(18)30-21)7-6-13-4-2-1-3-5-13/h1-12H/b7-6+
InChIKeyINFJPFVDKHHZFG-VOTSOKGWSA-N
XLogP7.01
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.40
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[(E)-2-phenylethenyl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[(E)-2-phenylethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[(E)-2-phenylethenyl]-1,3-benzothiazole (CID 146335262) is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[(E)-2-phenylethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[(E)-2-phenylethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[(E)-2-phenylethenyl]-1,3-benzothiazole is Fc1cc(OC(F)(F)c2nc3ccc(/C=C/c4ccccc4)cc3s2)cc(F)c1F.
What is the InChIKey of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[(E)-2-phenylethenyl]-1,3-benzothiazole?
The InChIKey is INFJPFVDKHHZFG-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H12F5NOS/c23-16-11-15(12-17(24)20(16)25)29-22(26,27)21-28-18-9-8-14(10-19(18)30-21)7-6-13-4-2-1-3-5-13/h1-12H/b7-6+.
What are the key properties of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[(E)-2-phenylethenyl]-1,3-benzothiazole?
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[(E)-2-phenylethenyl]-1,3-benzothiazole has a molecular weight of 433.40 g/mol, XLogP of 7.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[(E)-2-phenylethenyl]-1,3-benzothiazole is sourced from PubChem (CID 146335262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).